Chemical ID: 4404406

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Br
Chemical ID:
4404406
Name [?]:
5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H19BrClNO4/c1-28-12-2-11-24-18(13-3-7-15(22)8-4-13)17(20(26)21(24)27)19(25)14-5-9-16(23)10-6-14/h3-10,18,26H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,23,27,16,20,24,26,17,19,5,3,22,15,25,18,8,7,13,9,10,28,21,6,14,12,11,2/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCClCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19BrClNO4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.3791
Area:632.635
Solvation:-5.43672
Coulombic:-51.9693
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:464.737
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.79
LogP (Chemaxon):3.42

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Descriptor Annotations

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